REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1cdl_1_H DATA FIRST_RESID 798 DATA SEQUENCE RKWQKTGHAV RAIGRLSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 798 R HA 0.000 nan 4.340 nan 0.000 0.208 798 R C 0.000 176.357 176.300 0.094 0.000 0.893 798 R CA 0.000 56.154 56.100 0.089 0.000 0.921 798 R CB 0.000 nan 30.300 nan 0.000 0.687 799 K N 0.080 120.514 120.400 0.057 0.000 2.032 799 K HA -0.106 4.216 4.320 0.004 0.000 0.209 799 K C 2.016 178.651 176.600 0.059 0.000 1.048 799 K CA 1.992 58.285 56.287 0.011 0.000 0.927 799 K CB -1.285 nan 32.500 nan 0.000 0.712 799 K HN 0.650 nan 8.250 nan 0.000 0.441 800 W N 0.908 122.196 121.300 -0.021 0.000 2.302 800 W HA -0.278 4.383 4.660 0.002 0.000 0.320 800 W C 2.805 179.279 176.519 -0.075 0.000 1.241 800 W CA 1.683 59.004 57.345 -0.040 0.000 1.264 800 W CB 0.050 29.488 29.460 -0.038 0.000 1.154 800 W HN 0.476 nan 8.180 nan 0.000 0.483 801 Q N -0.236 119.682 119.800 0.197 0.000 2.230 801 Q HA -0.175 4.168 4.340 0.004 0.000 0.202 801 Q C 2.017 178.032 176.000 0.024 0.000 0.963 801 Q CA 1.323 57.123 55.803 -0.005 0.000 0.866 801 Q CB -0.234 28.535 28.738 0.051 0.000 0.931 801 Q HN 0.259 nan 8.270 nan 0.000 0.452 802 K N 0.157 120.620 120.400 0.105 0.000 2.025 802 K HA -0.118 4.204 4.320 0.004 0.000 0.207 802 K C 1.790 178.443 176.600 0.088 0.000 1.049 802 K CA 1.725 58.084 56.287 0.119 0.000 0.933 802 K CB 0.047 32.593 32.500 0.076 0.000 0.714 802 K HN 0.128 nan 8.250 nan 0.000 0.438 803 T N -0.048 114.542 114.554 0.060 0.000 2.708 803 T HA -0.085 4.267 4.350 0.004 0.000 0.266 803 T C 1.932 176.662 174.700 0.050 0.000 1.037 803 T CA 1.280 63.410 62.100 0.050 0.000 1.146 803 T CB -0.853 68.038 68.868 0.038 0.000 0.865 803 T HN 0.488 nan 8.240 nan 0.000 0.435 804 G N 1.656 110.471 108.800 0.026 0.000 2.469 804 G HA2 -0.311 3.651 3.960 0.004 0.000 0.219 804 G HA3 -0.311 3.651 3.960 0.004 0.000 0.219 804 G C 1.436 176.293 174.900 -0.073 0.000 1.150 804 G CA 0.915 45.986 45.100 -0.048 0.000 0.763 804 G HN 0.514 nan 8.290 nan 0.000 0.561 805 H N 0.704 119.807 119.070 0.055 0.000 2.389 805 H HA 0.084 4.641 4.556 0.002 0.000 0.299 805 H C 2.928 178.275 175.328 0.031 0.000 1.081 805 H CA 1.082 57.152 56.048 0.037 0.000 1.345 805 H CB -0.602 29.179 29.762 0.033 0.000 1.393 805 H HN 0.392 nan 8.280 nan 0.000 0.520 806 A N 0.784 123.686 122.820 0.138 0.000 1.883 806 A HA -0.132 4.191 4.320 0.004 0.000 0.217 806 A C 2.851 180.474 177.584 0.065 0.000 1.186 806 A CA 1.785 53.873 52.037 0.085 0.000 0.624 806 A CB -0.920 18.117 19.000 0.062 0.000 0.822 806 A HN 0.198 nan 8.150 nan 0.000 0.444 807 V N 0.398 120.346 119.914 0.057 0.000 2.220 807 V HA -0.310 3.812 4.120 0.004 0.000 0.246 807 V C 2.617 178.738 176.094 0.045 0.000 1.049 807 V CA 2.327 64.654 62.300 0.044 0.000 1.003 807 V CB -0.930 30.916 31.823 0.039 0.000 0.634 807 V HN 0.552 nan 8.190 nan 0.000 0.444 808 R N 0.344 120.875 120.500 0.053 0.000 2.139 808 R HA -0.193 4.150 4.340 0.004 0.000 0.243 808 R C 2.344 178.678 176.300 0.056 0.000 1.145 808 R CA 1.497 57.630 56.100 0.055 0.000 0.976 808 R CB -0.739 29.607 30.300 0.077 0.000 0.866 808 R HN 0.570 nan 8.270 nan 0.000 0.449 809 A N 1.445 124.304 122.820 0.065 0.000 1.933 809 A HA -0.126 4.196 4.320 0.004 0.000 0.218 809 A C 2.172 179.777 177.584 0.034 0.000 1.175 809 A CA 1.115 53.181 52.037 0.049 0.000 0.628 809 A CB -0.396 18.634 19.000 0.051 0.000 0.814 809 A HN 0.175 nan 8.150 nan 0.000 0.444 810 I N -0.376 120.214 120.570 0.033 0.000 2.179 810 I HA -0.200 3.972 4.170 0.004 0.000 0.242 810 I C 2.685 178.815 176.117 0.021 0.000 1.088 810 I CA 1.245 62.560 61.300 0.024 0.000 1.357 810 I CB -0.665 37.349 38.000 0.023 0.000 1.051 810 I HN 0.391 nan 8.210 nan 0.000 0.409 811 G N 0.221 109.035 108.800 0.023 0.000 2.443 811 G HA2 -0.242 3.720 3.960 0.004 0.000 0.219 811 G HA3 -0.242 3.720 3.960 0.004 0.000 0.219 811 G C 1.790 176.701 174.900 0.018 0.000 1.131 811 G CA 0.365 45.477 45.100 0.019 0.000 0.775 811 G HN 0.238 nan 8.290 nan 0.000 0.547 812 R N -0.664 119.849 120.500 0.022 0.000 2.193 812 R HA 0.303 4.645 4.340 0.004 0.000 0.213 812 R C 2.279 178.588 176.300 0.015 0.000 1.055 812 R CA 0.300 56.411 56.100 0.019 0.000 0.995 812 R CB -0.176 30.138 30.300 0.023 0.000 0.893 812 R HN 0.362 nan 8.270 nan 0.000 0.459 813 L N -0.881 120.351 121.223 0.015 0.000 2.202 813 L HA 0.001 4.343 4.340 0.004 0.000 0.205 813 L C 1.936 178.812 176.870 0.010 0.000 1.083 813 L CA 0.695 55.542 54.840 0.012 0.000 0.790 813 L CB 0.007 42.074 42.059 0.012 0.000 0.942 813 L HN 0.170 nan 8.230 nan 0.000 0.452 814 S N -0.314 115.392 115.700 0.011 0.000 2.356 814 S HA -0.093 4.379 4.470 0.004 0.000 0.223 814 S C 1.045 175.650 174.600 0.008 0.000 1.032 814 S CA 1.225 59.431 58.200 0.009 0.000 1.005 814 S CB -0.128 63.078 63.200 0.010 0.000 0.867 814 S HN 0.539 nan 8.310 nan 0.000 0.449 815 S N 0.000 115.705 115.700 0.008 0.000 0.000 815 S HA 0.000 4.472 4.470 0.004 0.000 0.000 815 S CA 0.000 58.204 58.200 0.007 0.000 0.000 815 S CB 0.000 63.204 63.200 0.007 0.000 0.000 815 S HN 0.000 nan 8.310 nan 0.000 0.000